AI Article Synopsis
- The study investigates how chemical bonding is crucial for the process of generating nitrile imines from 2-phenyl tetrazole derivatives under light.
- It identifies two main bond events: a heterolytic C-N break and a homolytic N-N rupture, leading to different reactive species.
- The researchers also highlight the influence of C-C-N structure on transforming the biradical imine nitrile into stable propargylic and allenic forms through a deactivation process.
Article Abstract
In this study, we revealed the significance of chemical bonding for the photochemically induced mechanism of 2-phenyl tetrazole derivatives generating nitrile imines. The correlated electron localization function shows that the formation of imine nitrile involves two key bond events: (i) the heterolytic C-N breakage taking place in the T state and (ii) the homolytic N-N rupture occurring in the T excited state. In particular, a cation-radical specie results from the C-N cleavage, whereas the N-N rupture creates a biradical resonant form of imine nitrile. Additionally, we noticed that the substantial pair delocalization of the C-C-N bonded structure could play a significant role in the conversion of the biradical imine nitrile into both the propargylic and allenic forms via the T →S deactivation.
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| http://dx.doi.org/10.1002/cphc.202200867 | DOI Listing |
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